132 lines
6.0 KiB
Groff
132 lines
6.0 KiB
Groff
LAMMPS (17 Feb 2022)
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# compute stress/cylinder for a cylindrical liquid-vapor interface
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units lj
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atom_style atomic
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lattice fcc 0.8442
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Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
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region box block -10 10 -10 10 0 10
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region liquid cylinder z 0 0 5 0 10
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create_box 1 box
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Created orthogonal box = (-16.795962 -16.795962 0) to (16.795962 16.795962 16.795962)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 region liquid
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Created 3170 atoms
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using lattice units in orthogonal box = (-16.795962 -16.795962 0) to (16.795962 16.795962 16.795962)
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create_atoms CPU = 0.001 seconds
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mass 1 1.0
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velocity all create 0.65 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify every 20 delay 0 check no
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fix 1 all nvt temp 0.65 0.65 0.2
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#dump id all atom 50 dump.cylinder
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#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
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#dump_modify 2 pad 3
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#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 3
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fix 2 all recenter 0 0 NULL units lattice
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compute p all stress/cylinder 0 10 15 0.25
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fix 3 all ave/time 100 1 100 c_p[*] file cylinder.out mode vector
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thermo 50
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thermo_style custom step temp epair emol etotal press c_p[15][3] c_p[15][4] c_p[15][5]
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run 1000
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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Your simulation uses code contributions which should be cited:
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- compute stress/cylinder:
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@Article{Addington,
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author = {C. K. Addington, Y. Long, K. E. Gubbins},
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title = {The pressure in interfaces having cylindrical geometry},
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journal = {J.~Chem.~Phys.},
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year = 2018,
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volume = 149,
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pages = {084109}
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}
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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Neighbor list info ...
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update every 20 steps, delay 0 steps, check no
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4, bins = 24 24 12
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2 neighbor lists, perpetual/occasional/extra = 1 1 0
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(1) pair lj/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d
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bin: standard
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(2) compute stress/cylinder, occasional, copy from (1)
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attributes: half, newton on
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pair build: copy
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 3.878 | 3.878 | 3.878 Mbytes
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Step Temp E_pair E_mol TotEng Press c_p[15][3] c_p[15][4] c_p[15][5]
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0 0.65 -6.2219331 0 -5.2472407 -1.0193897 0.32064195 0.17340743 0.25100229
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50 0.40121817 -5.7782233 0 -5.1765859 -0.33373915 0.25363113 0.28726307 0.31257228
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100 0.56963398 -5.8789288 0 -5.0247474 -0.16859926 0.44360668 0.51390018 0.49962451
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150 0.68424117 -5.9319873 0 -4.9059493 0.062850222 0.79698857 0.82006332 0.54174427
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200 0.68608162 -5.9987099 0 -4.9699121 0.21439145 0.5262416 0.35324632 0.36677402
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250 0.63422098 -6.047104 0 -5.0960726 0.30980602 0.31990528 0.51794384 0.55439151
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300 0.64028254 -6.107331 0 -5.1472102 0.32133372 0.25974932 0.23423969 0.38800678
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350 0.64906334 -6.1101542 0 -5.1368663 0.22288375 0.40593338 0.33184138 0.38346588
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400 0.61848053 -6.0090821 0 -5.081654 0.053336092 0.32361049 0.23590707 0.30278183
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450 0.60600519 -5.8710484 0 -4.9623273 -0.085701075 0.25062204 0.19408866 0.31948875
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500 0.60383908 -5.7254198 0 -4.8199469 -0.15560848 0.4914663 0.20423135 0.31502277
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550 0.60342483 -5.582958 0 -4.6781063 -0.18389998 0.81893511 0.48595334 0.52329443
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600 0.61415824 -5.4571678 0 -4.5362211 -0.18398358 0.6604736 0.49706653 0.69658417
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650 0.61997958 -5.3337392 0 -4.4040632 -0.13933776 0.51589832 0.70322669 0.59111363
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700 0.65521411 -5.2724025 0 -4.2898914 -0.13977767 0.69933963 0.5964547 0.59421757
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750 0.6525752 -5.18782 0 -4.2092659 -0.087418448 0.63261975 0.49555785 0.71379101
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800 0.6711302 -5.1682283 0 -4.1618506 -0.080863195 0.66609099 0.56779202 0.64594057
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850 0.64374266 -5.1290236 0 -4.1637142 -0.012480639 0.46355003 0.63364111 0.64701994
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900 0.64904492 -5.1463816 0 -4.1731214 -0.015999133 0.50996272 0.40697988 0.69606954
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950 0.64624835 -5.1529515 0 -4.1838847 0.0037696411 0.46323559 0.64562517 0.6484849
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1000 0.64602274 -5.1525985 0 -4.1838701 0.022248112 0.62372474 0.46065491 0.45844619
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Loop time of 4.13231 on 1 procs for 1000 steps with 3170 atoms
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Performance: 104542.050 tau/day, 241.995 timesteps/s
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99.5% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 1.1551 | 1.1551 | 1.1551 | 0.0 | 27.95
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Neigh | 0.17391 | 0.17391 | 0.17391 | 0.0 | 4.21
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Comm | 0.0064512 | 0.0064512 | 0.0064512 | 0.0 | 0.16
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Output | 1.7974 | 1.7974 | 1.7974 | 0.0 | 43.50
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Modify | 0.99617 | 0.99617 | 0.99617 | 0.0 | 24.11
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Other | | 0.003226 | | | 0.08
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Nlocal: 3170 ave 3170 max 3170 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1074 ave 1074 max 1074 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 101768 ave 101768 max 101768 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 101768
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Ave neighs/atom = 32.10347
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Neighbor list builds = 50
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Dangerous builds not checked
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Total wall time: 0:00:04
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